CID 445227

(2r,3s,4s,5r,6s)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol

Structural Information

Molecular Formula
C12H13FN2O9
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)F
InChI
InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12-/m1/s1
InChIKey
UFSBFVZQJZMIOU-LZQZFOIKSA-N
Compound name
(2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

42
Patents

348.06052 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.06780 170.5
[M+Na]+ 371.04974 174.3
[M-H]- 347.05324 172.7
[M+NH4]+ 366.09434 178.0
[M+K]+ 387.02368 164.9
[M+H-H2O]+ 331.05778 171.0
[M+HCOO]- 393.05872 186.8
[M+CH3COO]- 407.07437 194.2
[M+Na-2H]- 369.03519 176.0
[M]+ 348.05997 165.4
[M]- 348.06107 165.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe